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CAS Number: 116-37-0
SMILES : O(c(ccc(c1)C(c(ccc(OCC(O)C)c2)c2)(C)C)c1)CC(O)C
CHEM : 2-Propanol, 1,1 -[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-
MOL FOR: C21 H28 O4
MOL WT : 344.45
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 453.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.09E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.78E-009 (Modified Grain method)
Subcooled liquid VP: 1.81E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.41E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.284
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5037 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-011 atm-m3/mole (1.25E-006 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.010E-011 atm-m3/mole (1.023E-006 Pa-m3/mole)
VP: 5.09E-011 mm Hg (source: MPBPVP)
WS: 2.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -9.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9809
Biowin2 (Non-Linear Model) : 0.9580
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4296 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5326
Biowin6 (MITI Non-Linear Model): 0.3391
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2380
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.41E-007 Pa (1.81E-009 mm Hg)
Log Koa (Koawin est ): 13.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.4
Octanol/air (Koa) model: 5.61
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.2634 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.542 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 562 L/kg (MCI method)
Log Koc: 2.750 (MCI method)
Koc : 288.2 L/kg (Kow method)
Log Koc: 2.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.090 (BCF = 123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1888 days (HL = 1.545 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 421.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.625 (BAF = 422.1)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 1.23E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.834E+007 hours (3.681E+006 days)
Half-Life from Model Lake : 9.637E+008 hours (4.016E+007 days)
Removal In Wastewater Treatment:
Total removal: 32.88 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.54 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0368 3.08 1000
Water 14.2 900 1000
Soil 85.4 1.8e+003 1000
Sediment 0.439 8.1e+003 0
Persistence Time: 1.5e+003 hr